464 citations · 1.8k across the 24 of their papers we have counts for
6 papers · 1 filter
Electronic properties and hyperfine fields of nickel-related complexes in diamond
R. Larico, J. F. Justo, W. V. M. Machado +1
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and inte…
Functionalized adamantane: fundamental building blocks for nanostructure self-assembly
Joelson Cott Garcia, João F. Justo, Wanda V. M. Machado +1
We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boro…
Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers
Joelson Cott Garcia, João F. Justo, Wanda V. M. Machado +1
We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanami…
Group-IV graphene- and graphane-like nanosheets
Joelson Cott Garcia, Denille B. de Lima, Lucy V. C. Assali +1
We performed a first principles investigation on the structural and electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configuratio…
Crystal engineering using functionalized adamantane
Joelson Cott Garcia, L. V. C. Assali, W. V. M. Machado +1
We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several mole…
The structural and electronic properties of tin oxide nanowires: an {\it ab initio} investigation
Joelson Cott Garcia, Lucy Vitoria Credidio Assali, Joao Francisco Justo Filho
We performed an {\it ab initio} investigation on the properties of rutile tin oxide (SnO) nanowires. We computed the wire properties determining the equilibrium geometries, b…